5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one

C26H25FN2O2 — CID 145387873

IUPAC5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(F)cccc1Nc1ccc2c(c1)CCN(Cc1ccc3c(c1C)COC3=O)C2
InChIInChI=1S/C26H25FN2O2/c1-16-19(7-9-22-23(16)15-31-26(22)30)13-29-11-10-18-12-21(8-6-20(18)14-29)28-25-5-3-4-24(27)17(25)2/h3-9,12,28H,10-11,13-15H2,1-2H3
InChIKeyHNSCPLPZKGRNEW-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.41
Rot. Bonds4

About 5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one

5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 145387873) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID145387873
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(F)cccc1Nc1ccc2c(c1)CCN(Cc1ccc3c(c1C)COC3=O)C2
InChIInChI=1S/C26H25FN2O2/c1-16-19(7-9-22-23(16)15-31-26(22)30)13-29-11-10-18-12-21(8-6-20(18)14-29)28-25-5-3-4-24(27)17(25)2/h3-9,12,28H,10-11,13-15H2,1-2H3
InChIKeyHNSCPLPZKGRNEW-UHFFFAOYSA-N
XLogP5.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one (CID 145387873) is 5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(F)cccc1Nc1ccc2c(c1)CCN(Cc1ccc3c(c1C)COC3=O)C2.
What is the InChIKey of 5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is HNSCPLPZKGRNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2/c1-16-19(7-9-22-23(16)15-31-26(22)30)13-29-11-10-18-12-21(8-6-20(18)14-29)28-25-5-3-4-24(27)17(25)2/h3-9,12,28H,10-11,13-15H2,1-2H3.
What are the key properties of 5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one?
5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 416.50 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-fluoro-2-methylanilino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 145387873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).